5-bromo-3-methylpyridine-2-carboxylic acid

• ChemBase ID: 67529
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(cc(cn1)Br)C)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-5(8)3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: GSOCTKHBFREQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-methylpyridine-2-carboxylic acid
• Synonyms: 5-Bromo-2-carboxy-3-methylpyridine; 5-Bromo-3-methylpicolinic acid; 5-Bromo-2-carboxy-3-methylpyridine; 5-Bromo-3-methylpyridine-2-carboxylic acid; 2-Pyridinecarboxylic acid, 5-bromo-3-methyl-

Database IDs

• CAS Number: 886365-43-1
• MDL Number: MFCD07375125
• PubChem SID: 162033264
• PubChem CID: 45789779

CALCULATED PROPERTIES

• Acid pKa: 0.8017558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09792134
• LogD (pH = 7.4): -1.2848072
• Log P: 1.2883791
• Molar Refractivity: 43.4493 cm^3
• Polarizability: 16.549597 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%; min 97%